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A first principles density functional investigation of ligand-protected eight atom gold nanoclusters
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/content/aip/journal/adva/1/3/10.1063/1.3638066
2011-08-31
2014-08-21

Abstract

Based on first principles density functional calculations we have studied the effect of ligand attachment on eight atom goldclusters of two-dimensional (2D) and three-dimensional (3D) geometries. Recent experimental synthesis of this magic numbered cluster using glutathione [Muhammed et al., Nano Res. 1, 333 (2008)] has instigated this investigation. We have chosen ethyl mercaptan (CH3-CH2SH) as the ligand which is the simplified form of glutathione (HO2CCH2NHCOCH(NH2)-CH2CH2CONHCH(CO2H)-CH2SH). We have analyzed the energetics, sd-hybridization, density of states and charge density distributions of the bare and ligand-capped clusters. Our findings indicate that attachment of ethyl mercaptan ligands on eight atom goldclusters enhances the stability of planar 2D geometries over 3D like structure.

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Scitation: A first principles density functional investigation of ligand-protected eight atom gold nanoclusters
http://aip.metastore.ingenta.com/content/aip/journal/adva/1/3/10.1063/1.3638066
10.1063/1.3638066
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